POTCAR赝势的选取
本文为一个查阅性的记录文章,也可以说是搬运,内容取自侯柱锋老师的使用VASP的个人经验手册
| 元素 | 普通赝势 (eV) | 高硬赝势 (eV) | 软赝势 (eV) | d 电子作为半芯态来处理赝势 (eV) |
|---|---|---|---|---|
| B | 318 | 700 (B_h) | 250 (B_s) | - |
| C | 400 | 700 (C_h) | 273 (C_s) | - |
| N | 400 | 700 (N_h) | 250 (N_s) | - |
| O | 400 | 700 (O_h) | 250 (O_s) | - |
| F | 400 | 700 (F_h) | 250 (F_s) | - |
| Al | 240 | 295 (Al_h) | - | - |
| Si | 245 | 380 (Si_h) | - | - |
| P | 270 | 390 (P_h) | - | - |
| S | 280 | 402 (S_h) | - | - |
| Cl | 280 | 409 (Cl_h) | - | - |
| Ga | 134 | 404 (Ga_h) | - | 282 (Ga_d) |
| Ge | 173 | 410 (Ge_h) | - | 287 (Ge_d) |
| As | 208 | - | - | - |
| Se | 211 | - | - | - |
| Br | 216 | - | - | - |
| In | 95 | - | - | 239 (In_d) |
| Sn | 103 | - | - | 241 (Sn_d) |
| Sb | 172 | - | - | - |
| Te | 174 | - | - | - |
| I | 175 | - | - | - |
| Tl | 95 | - | - | 239 (Tl_d) |
| Pb | 98 | - | - | 237 (Pb_d) |
| Bi | 105 | - | - | 242 (Bi_d) |
| 元素 | X——普通赝势 (eV) | X_h——硬赝势 (eV) | 其他赝势 (eV) |
|---|---|---|---|
| H | 250 | 700 (H_h) | - |
| Li | 140 | - | 271 (Li_sv) |
| Be | 300 | - | 308 (Be_sv) |
| Na | 81 | - | 300 (Na_pv), 700 (Na_sv) |
| Mg | 210 | - | 265 (Mg_pv) |
| K | - | - | 150 (K_pv), 259 (K_sv) |
| Ca | - | - | 150 (Ca_pv), 290 (Ca_sv) |
| Rb | - | - | 121 (Rb_pv), 220 (Rb_sv) |
| Sr | - | - | 226 (Sr_sv) |
| Cs | - | - | 220 (Cs_sv) |
| Ba | - | - | 187 (Ba_sv) |
| 元素 | 普通赝势 (eV) | X_pv赝势 (eV) | X_sv赝势 (eV) |
|---|---|---|---|
| Sc | - | - | 222 (Sc_sv) |
| Ti | 178 | 222 (Ti_pv) | - |
| V | 192 | 263 (V_pv) | - |
| Cr | 227 | 265 (Cr_pv) | - |
| Mn | 269 | 269 (Mn_pv) | - |
| Fe | 267 | 293 (Fe_pv) | - |
| Co | 267 | - | - |
| Ni | 269 | 367 (Ni_pv) | - |
| Cu | 273 | 368 (Cu_pv) | - |
| Zn | 276 | - | - |
| Y | - | - | 211 (Y_sv) |
| Zr | - | - | 229 (Zr_sv) |
| Nb | - | 207 (Nb_pv) | - |
| Mo | 224 | 224 (Mo_pv) | - |
| Tc | 228 | 228 (Tc_pv) | - |
| Ru | 213 | 230 (Ru_pv) | - |
| Rh | 228 | 271 (Rh_pv) | - |
| Pd | 250 | 350 (Pd_pv) | - |
| Ag | 249 | - | - |
| Cd | 274 | - | - |
| Hf | 220 | 220 (Hf_pv) | - |
| Ta | 223 | 223 (Ta_pv) | - |
| W | 223 | 223 (W_pv) | - |
| Re | 226 | 226 (Re_pv) | - |
| Os | 228 | 228 (Os_pv) | - |
| Ir | 210 | - | - |
| Pt | 230 | - | - |
| Au | 229 | - | - |
| Hg | 233 | - | - |
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